2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one

C21H28N2O3S — CID 4224801

IUPAC2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCCCOc1ccc(C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-5-6-11-25-18-9-7-17(8-10-18)12-19-20(24)22-21(27-19)23-13-15(2)26-16(3)14-23/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3
InChIKeyYLGIAGJWGFCVSN-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.34
Rot. Bonds6

About 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one

2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 4224801) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID4224801
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCCCOc1ccc(C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-5-6-11-25-18-9-7-17(8-10-18)12-19-20(24)22-21(27-19)23-13-15(2)26-16(3)14-23/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3
InChIKeyYLGIAGJWGFCVSN-UHFFFAOYSA-N
XLogP4.34
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 27866466
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7349052
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7349054
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 2131331
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045284
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6079057
(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6562508
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7348823
5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2905176

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 4224801) is 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one is CCCCCOc1ccc(C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is YLGIAGJWGFCVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-4-5-6-11-25-18-9-7-17(8-10-18)12-19-20(24)22-21(27-19)23-13-15(2)26-16(3)14-23/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 388.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4224801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).